GENERAL INFO

Title: 000245697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.442254273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8082 0.9007 -1.0337 2.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4583 -71.7007 -73.8877 0.8660 -4.3553 0.6757

JOB |

Energies

Energy Value Units
SCF Done: -768.442213070 Eh
Zero-point correction 0.257527 Eh
Thermal correction to Energy 0.271972 Eh
Thermal correction to Enthalpy 0.272916 Eh
Thermal correction to Gibbs Free Energy 0.215066 Eh
Sum of electronic and zero-point Energies -768.184686 Eh
Sum of electronic and thermal Energies -768.170241 Eh
Sum of electronic and thermal Enthalpies -768.169297 Eh
Sum of electronic and thermal Free Energies -768.227147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6738 1.2834 0.8379 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9021 -72.2098 -73.2360 -1.1032 -3.7877 -1.3007

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